› 4jma

X-ray diffraction
1.6Å resolution

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 3-Fluorocatechol

Released:
DOI: 10.2210/pdb4jma/pdb
PDB entry 4jma coloured by chain, front view.
PDB entry 4jma coloured by chain, side view.
PDB entry 4jma coloured by chain, top view.
Source organism: Saccharomyces cerevisiae RM11-1a
Primary publication:
Blind prediction of charged ligand binding affinities in a model binding site.
Rocklin GJ, Boyce SE, Fischer M, Fish I, Mobley DL, Shoichet BK, Dill KA
J Mol Biol 425 4569-83 (2013)
PMID: 23896298

Function and Biology Details

Reaction catalysed: 
2 ferrocytochrome c + H(2)O(2) = 2 ferricytochrome c + 2 H(2)O
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-109881 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peroxidase Chain: A
Molecule details ›
Chain: A
Length: 289 amino acids
Theoretical weight: 32.93 KDa
Source organism: Saccharomyces cerevisiae RM11-1a
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: B3LRE1 (Residues: 72-362; Coverage: 80%)
Gene name: SCRG_04081
Sequence domains: Peroxidase
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 1 x HEM
1 bound ligand:
Ligand 3FA 2 x 3FA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P212121
Unit cell:
a: 51.073Å b: 74.649Å c: 106.424Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.143 0.141 0.162
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

Predicting Binding Free Energies: Frontiers and Benchmarks.
Mobley et al. (2017)
4 more

4 mentions without citation

One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites.
Fischer et al. (2015)
3 more